4-({3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 399046
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: N1(CC(Cc2c(F)cccc2)(CO)CCC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)OC)O)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO3/c1-26-20-11-16(7-8-19(20)25)13-23-10-4-9-21(14-23,15-24)12-17-5-2-3-6-18(17)22/h2-3,5-8,11,24-25H,4,9-10,12-15H2,1H3
• InChIKey: HYJZIAVTOQHGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 4-({3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol
• 别名: 4-{[3-(2-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0519862
• LogD (pH = 7.4): 2.8107648
• Log P: 3.3997216
• 摩尔折射率: 100.7436 cm^3
• 极化性: 38.769844 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.934335

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -2.48
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5